2-[(2,5-difluorophenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271268
• Molecular Formular: C14H10F2O2S
• Molecular Mass: 280.2898064
• Monoisotopic Mass: 280.036957
• SMILES: S(c1cc(ccc1F)F)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1cc(F)ccc1F
• InChI: InChI=1S/C14H10F2O2S/c15-10-6-7-11(16)12(8-10)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: NCFXQYTZUMZZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-difluorophenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(2,5-difluorophenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(2,5-difluorophenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD12569684
• PubChem SID: 164327178
• PubChem CID: 43236037

CALCULATED PROPERTIES

• Acid pKa: 3.58678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0818374
• LogD (pH = 7.4): 0.64233845
• Log P: 3.9899457
• Molar Refractivity: 69.8398 cm^3
• Polarizability: 26.554777 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.634

Product Information

• Purity: 95%